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CHEMBRIDGE-ZINC02086716

 MMsINC code: MMs00702061
Type: Neutral
Formula: C27H31N3
SMILES:   n1(c2c(cc(cc2)CN2CCN(CC2)Cc2cc(ccc2)C)c2c1cccc2)CC
InChI:   InChI=1/C27H31N3/c1-3-30-26-10-5-4-9-24(26)25-18-23(11-12-27(25)30)20-29-15-13-28(14-16-29)19-22-8-6-7-21(2)17-22/h4-12,17-18H,3,13-16,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.566 g/mol  logS: -5.90268  SlogP: 6.23982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114294  Sterimol/B1: 2.20021  Sterimol/B2: 5.9105  Sterimol/B3: 6.1098
  Sterimol/B4: 7.05664  Sterimol/L: 17.0597 
 
 Surface and Volume Properties
  Accessible surface: 722.22  Positive charged surface: 487.621  Negative charged surface: 225.286  Volume: 424.625
  Hydrophobic surface: 684.606  Hydrophilic surface: 37.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00702062
CHEMBRIDGE-ZINC02086716